[(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H94NO9P — CID 156995268

About [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156995268) has the molecular formula C50H94NO9P and a molecular weight of 884.27 g/mol. Its IUPAC name is [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156995268
• Molecular Formula: C50H94NO9P
• Molecular Weight: 884.27 g/mol
• Exact Mass: 883.67
• IUPAC Name: [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\CC1OC1CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C50H94NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-36-40-49(52)56-44-46(45-58-61(54,55)57-43-42-51(3,4)5)59-50(53)41-37-33-29-31-35-39-48-47(60-48)38-34-30-13-11-9-7-2/h17-18,30,34,46-48H,6-16,19-29,31-33,35-45H2,1-5H3/b18-17-,34-30-/t46-,47?,48?/m1/s1
• InChIKey: WPGLBJCMBKBCJG-NDLPBMFTSA-N
• XLogP: 13.05
• TPSA: 123.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 45
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.27
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156995268) is [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\CC1OC1CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is WPGLBJCMBKBCJG-NDLPBMFTSA-N. The full InChI is InChI=1S/C50H94NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-36-40-49(52)56-44-46(45-58-61(54,55)57-43-42-51(3,4)5)59-50(53)41-37-33-29-31-35-39-48-47(60-48)38-34-30-13-11-9-7-2/h17-18,30,34,46-48H,6-16,19-29,31-33,35-45H2,1-5H3/b18-17-,34-30-/t46-,47?,48?/m1/s1.

What are the key properties of [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 884.27 g/mol, XLogP of 13.05, 45 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156995268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).